N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide

C27H24ClN5O — CID 135970586

About N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide

N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 135970586) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 135970586
• Molecular Formula: C27H24ClN5O
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.17
• IUPAC Name: N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• SMILES: Cc1ccc(C2=CC(c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1
• InChI: InChI=1S/C27H24ClN5O/c1-18-11-14-20(15-12-18)23-17-24(21-9-5-6-10-22(21)28)33-27(29-23)31-26(32-33)30-25(34)16-13-19-7-3-2-4-8-19/h2-12,14-15,17,24H,13,16H2,1H3,(H2,29,30,31,32,34)
• InChIKey: YJDOQUXBBAISNC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (CID 135970586) is N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is Cc1ccc(C2=CC(c3ccccc3Cl)n3nc(NC(=O)CCc4ccccc4)nc3N2)cc1.

What is the InChIKey of N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The InChIKey is YJDOQUXBBAISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-18-11-14-20(15-12-18)23-17-24(21-9-5-6-10-22(21)28)33-27(29-23)31-26(32-33)30-25(34)16-13-19-7-3-2-4-8-19/h2-12,14-15,17,24H,13,16H2,1H3,(H2,29,30,31,32,34).

What are the key properties of N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 469.98 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 135970586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).